Trifucotriphlorethol A

Details

• Internal ID: 904b7cb1-124b-4d7c-9c0f-38e846555d2f
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 2-[4-[2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenyl]-4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenyl]-6-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
• InChI: InChI=1S/C42H30O21/c43-13-1-19(47)31(20(48)2-13)34-37(58)35(32-21(49)9-17(10-22(32)50)61-40-25(53)3-14(44)4-26(40)54)39(60)36(38(34)59)33-23(51)11-18(12-24(33)52)62-42-29(57)7-16(46)8-30(42)63-41-27(55)5-15(45)6-28(41)56/h1-12,43-60H
• InChI Key: ZDDAKYHJOUKYDB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₃₀O₂₁
• Molecular Weight: 870.70 g/mol
• Exact Mass: 870.12795796 g/mol
• Topological Polar Surface Area (TPSA): 392.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 6.77
• H-Bond Acceptor: 21
• H-Bond Donor: 18
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9579	95.79%
Caco-2	-	0.8655	86.55%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7396	73.96%
OATP2B1 inhibitior	+	0.5752	57.52%
OATP1B1 inhibitior	+	0.8889	88.89%
OATP1B3 inhibitior	+	0.8235	82.35%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9206	92.06%
P-glycoprotein inhibitior	+	0.7131	71.31%
P-glycoprotein substrate	-	0.9537	95.37%
CYP3A4 substrate	-	0.5865	58.65%
CYP2C9 substrate	-	0.7801	78.01%
CYP2D6 substrate	-	0.6608	66.08%
CYP3A4 inhibition	-	0.7266	72.66%
CYP2C9 inhibition	+	0.8290	82.90%
CYP2C19 inhibition	+	0.6803	68.03%
CYP2D6 inhibition	-	0.9244	92.44%
CYP1A2 inhibition	+	0.7598	75.98%
CYP2C8 inhibition	+	0.6773	67.73%
CYP inhibitory promiscuity	+	0.8604	86.04%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.7768	77.68%
Skin irritation	-	0.5274	52.74%
Skin corrosion	-	0.8593	85.93%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7764	77.64%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.5627	56.27%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6250	62.50%
Acute Oral Toxicity (c)	III	0.8507	85.07%
Estrogen receptor binding	+	0.8031	80.31%
Androgen receptor binding	+	0.5548	55.48%
Thyroid receptor binding	+	0.6056	60.56%
Glucocorticoid receptor binding	+	0.6506	65.06%
Aromatase binding	+	0.6589	65.89%
PPAR gamma	+	0.7318	73.18%
Honey bee toxicity	-	0.7858	78.58%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7101	71.01%
Fish aquatic toxicity	+	0.9691	96.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.36%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.60%	99.15%
CHEMBL3194	P02766	Transthyretin	93.59%	90.71%
CHEMBL4208	P20618	Proteasome component C5	91.59%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.01%	96.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.61%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.55%	99.17%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.89%	91.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45103528
• LOTUS: LTS0099754
• wikiData: Q105372075